2-(4-chloro-2-{[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 527620
• 分子式: C16H23ClN2O4
• 平均质量: 342.81782
• 单一同位素质量: 342.13463491
• SMILES: c1(CN2CCC(O)(CO)CCC2)c(OCC(=O)N)ccc(c1)Cl
• Canonical SMILES: OCC1(O)CCCN(CC1)Cc1cc(Cl)ccc1OCC(=O)N
• InChI: InChI=1S/C16H23ClN2O4/c17-13-2-3-14(23-10-15(18)21)12(8-13)9-19-6-1-4-16(22,11-20)5-7-19/h2-3,8,20,22H,1,4-7,9-11H2,(H2,18,21)
• InChIKey: OFIMUOKSGKLFIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-{[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(4-chloro-2-{[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl}phenoxy)acetamide
• 别名: 2-(4-chloro-2-{[4-hydroxy-4-(hydroxymethyl)-1-azepanyl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 13.794057
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9962639
• LogD (pH = 7.4): -0.3181021
• Log P: 0.101145655
• 摩尔折射率: 88.3263 cm^3
• 极化性: 34.58001 Å^3
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.18
• LOG S: -2.86
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 6